2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide

C38H51N5O6 — CID 23107753

IUPAC2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(OCC(O)CN3CCCCC3)ccc2NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)cc1C
InChIInChI=1S/C38H51N5O6/c1-26-11-12-30(17-27(26)2)20-39-41-38(48)35-19-34(49-25-33(46)24-42-15-6-5-7-16-42)13-14-36(35)40-37(47)32-10-8-9-31(18-32)23-43(21-28(3)44)22-29(4)45/h8-14,17-20,28-29,33,44-46H,5-7,15-16,21-25H2,1-4H3,(H,40,47)(H,41,48)/b39-20+
InChIKeyKKTBKGYEYMXELO-JOXMEQDKSA-N
MW673.86 g/mol
LogP4.11
Rot. Bonds16

About 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide (PubChem CID 23107753) has the molecular formula C38H51N5O6 and a molecular weight of 673.86 g/mol. Its IUPAC name is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide.

Molecular Properties

Compound Name2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide
PubChem CID23107753
Molecular FormulaC38H51N5O6
Molecular Weight673.86 g/mol
Exact Mass673.38
IUPAC Name2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(OCC(O)CN3CCCCC3)ccc2NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)cc1C
InChIInChI=1S/C38H51N5O6/c1-26-11-12-30(17-27(26)2)20-39-41-38(48)35-19-34(49-25-33(46)24-42-15-6-5-7-16-42)13-14-36(35)40-37(47)32-10-8-9-31(18-32)23-43(21-28(3)44)22-29(4)45/h8-14,17-20,28-29,33,44-46H,5-7,15-16,21-25H2,1-4H3,(H,40,47)(H,41,48)/b39-20+
InChIKeyKKTBKGYEYMXELO-JOXMEQDKSA-N
XLogP4.11
TPSA146.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.86
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide
CID 66639019
3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638875
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 23107903
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide
CID 66638503
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane
CID 172988285
3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638947
5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 66638739
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638833
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66639503
2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide
CID 66638679
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23108009
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide?
The IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide (CID 23107753) is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide.
What is the SMILES notation for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide?
The canonical SMILES for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide is Cc1ccc(/C=N/NC(=O)c2cc(OCC(O)CN3CCCCC3)ccc2NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)cc1C.
What is the InChIKey of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide?
The InChIKey is KKTBKGYEYMXELO-JOXMEQDKSA-N. The full InChI is InChI=1S/C38H51N5O6/c1-26-11-12-30(17-27(26)2)20-39-41-38(48)35-19-34(49-25-33(46)24-42-15-6-5-7-16-42)13-14-36(35)40-37(47)32-10-8-9-31(18-32)23-43(21-28(3)44)22-29(4)45/h8-14,17-20,28-29,33,44-46H,5-7,15-16,21-25H2,1-4H3,(H,40,47)(H,41,48)/b39-20+.
What are the key properties of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide?
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide has a molecular weight of 673.86 g/mol, XLogP of 4.11, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide is sourced from PubChem (CID 23107753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).